PySCF(-forge) version update and test #820

	# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
	# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python

	name: mrh continuous integration

	on:
	push:
	branches-ignore:
	- 'master'
	pull_request:

	jobs:
	build:

	runs-on: ubuntu-latest
	strategy:
	fail-fast: false
	matrix:
	python-version: ["3.8","3.9","3.10"]

	steps:
	- uses: actions/checkout@v3
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v3
	with:
	python-version: ${{ matrix.python-version }}
	- name: Install dependencies
	run: \|
	sudo apt-get -qq install \
	gcc \
	libblas-dev \
	cmake \
	curl
	python -m pip install --upgrade pip
	python -m pip install flake8 pytest pyscf
	# python -m pip install -r pyscf_version.txt
	# TODO: figure out how to actually patch a more recent github commit over a pip wheel.
	# 'pip install -r pyscf_version.txt' does nothing by itself because the version number
	# is generally the same as the pip wheel, but even if it were higher, it would just
	# discard the entire previous installation and compile from scratch, and pyscf is too
	# big for this to be a viable way to do github actions
	python -m pip install -r pyscf-forge_version.txt
	if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
	- name: Install
	run: \|
	./.github/workflows/cmake_make.sh
	- name: Test with pytest
	run: \|
	./.github/workflows/test.sh

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